Except for the multi-state CASPT2[1]} calculations performed with the Molcas program package[2]}, all
calculations were carried out with the BDF program package[3]}, [4]}, [5]}, [6]}, [7]}, [8]}. In particular,
the Xi'an-CI module[8]} in BDF was used to do the multi-state NEVPT2[10]} and SDSPT2[11]}, [12]} calculations.
The valence AOs were generated by SCF calculations of spherical, unpolarized atomic configurations with the same basis functions as used for molecular calculations. Local orientations of the AOs are taken care of automatically.
